2-[[(2R)-2-(diethylazaniumyl)-2-phenylethyl]iminomethyl]-4-nitrophenolate

C19H23N3O3 — CID 7610967

IUPAC2-[[(2R)-2-(diethylazaniumyl)-2-phenylethyl]iminomethyl]-4-nitrophenolate
SMILESCC[NH+](CC)[C@@H](C/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1ccccc1
InChIInChI=1S/C19H23N3O3/c1-3-21(4-2)18(15-8-6-5-7-9-15)14-20-13-16-12-17(22(24)25)10-11-19(16)23/h5-13,18,23H,3-4,14H2,1-2H3/b20-13+/t18-/m0/s1
InChIKeyJIJGSVTVXVRSEX-ACRNLXFHSA-N
MW341.41 g/mol
LogP1.75
Rot. Bonds8

About 2-[[(2R)-2-(diethylazaniumyl)-2-phenylethyl]iminomethyl]-4-nitrophenolate

2-[[(2R)-2-(diethylazaniumyl)-2-phenylethyl]iminomethyl]-4-nitrophenolate (PubChem CID 7610967) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[[(2R)-2-(diethylazaniumyl)-2-phenylethyl]iminomethyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[[(2R)-2-(diethylazaniumyl)-2-phenylethyl]iminomethyl]-4-nitrophenolate
PubChem CID7610967
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name2-[[(2R)-2-(diethylazaniumyl)-2-phenylethyl]iminomethyl]-4-nitrophenolate
SMILESCC[NH+](CC)[C@@H](C/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1ccccc1
InChIInChI=1S/C19H23N3O3/c1-3-21(4-2)18(15-8-6-5-7-9-15)14-20-13-16-12-17(22(24)25)10-11-19(16)23/h5-13,18,23H,3-4,14H2,1-2H3/b20-13+/t18-/m0/s1
InChIKeyJIJGSVTVXVRSEX-ACRNLXFHSA-N
XLogP1.75
TPSA83.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(benzyliminomethyl)-4-nitrophenolate
CID 2185214
tetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate)
CID 139185610
manganese(3+);4-nitro-2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6712093
2-[3-(N-ethylanilino)propyliminomethyl]-4-nitrophenolate
CID 7505762
4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol
CID 135596350
bis(2-[2-(diethylazaniumyl)ethyliminomethyl]-4-nitrophenolate);nickel(2+);diisothiocyanate;dihydrate
CID 139069295
4-nitro-2-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate
CID 7606188
2-[(2-chlorophenyl)methyliminomethyl]-4-nitrophenolate
CID 7606291
4-nitro-2-(prop-2-ynyliminomethyl)phenolate
CID 7608898
2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate
CID 7300824
4-nitro-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenolate
CID 7610586
4-nitro-2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenolate
CID 6955397

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(diethylazaniumyl)-2-phenylethyl]iminomethyl]-4-nitrophenolate?
The IUPAC name of 2-[[(2R)-2-(diethylazaniumyl)-2-phenylethyl]iminomethyl]-4-nitrophenolate (CID 7610967) is 2-[[(2R)-2-(diethylazaniumyl)-2-phenylethyl]iminomethyl]-4-nitrophenolate.
What is the SMILES notation for 2-[[(2R)-2-(diethylazaniumyl)-2-phenylethyl]iminomethyl]-4-nitrophenolate?
The canonical SMILES for 2-[[(2R)-2-(diethylazaniumyl)-2-phenylethyl]iminomethyl]-4-nitrophenolate is CC[NH+](CC)[C@@H](C/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1ccccc1.
What is the InChIKey of 2-[[(2R)-2-(diethylazaniumyl)-2-phenylethyl]iminomethyl]-4-nitrophenolate?
The InChIKey is JIJGSVTVXVRSEX-ACRNLXFHSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-3-21(4-2)18(15-8-6-5-7-9-15)14-20-13-16-12-17(22(24)25)10-11-19(16)23/h5-13,18,23H,3-4,14H2,1-2H3/b20-13+/t18-/m0/s1.
What are the key properties of 2-[[(2R)-2-(diethylazaniumyl)-2-phenylethyl]iminomethyl]-4-nitrophenolate?
2-[[(2R)-2-(diethylazaniumyl)-2-phenylethyl]iminomethyl]-4-nitrophenolate has a molecular weight of 341.41 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(diethylazaniumyl)-2-phenylethyl]iminomethyl]-4-nitrophenolate is sourced from PubChem (CID 7610967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).